logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC05829073

 MMsINC code: MMs03404339
Type: Ionized
Formula: C6H16N4O+2
SMILES:   O=CC([NH3+])CCCNC(=[NH2+])N
InChI:   InChI=1/C6H14N4O/c7-5(4-11)2-1-3-10-6(8)9/h4-5H,1-3,7H2,(H4,8,9,10)/p+2/t5-/m0/s1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=-47.323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.221 g/mol  logS: 0.01025  SlogP: -3.7606  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0792838  Sterimol/B1: 2.6574  Sterimol/B2: 3.261  Sterimol/B3: 3.28774
  Sterimol/B4: 3.67101  Sterimol/L: 13.0228 
 
 Surface and Volume Properties
  Accessible surface: 386.038  Positive charged surface: 329.571  Negative charged surface: 56.4667  Volume: 167
  Hydrophobic surface: 119.505  Hydrophilic surface: 266.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 4
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs03404338
PUBCHEM-ZINC05829073